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(S) -Equol

CAT: 0926-FE22777-01Size: 0.5 gDry Ice: NoHazardous: No
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CAT#:0926-FE22777-01Size:0.5 g
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CAS Number
531-95-3
Synonyms
(S) -3- (4-Hydroxy-phenyl) -chroman-7-ol; (S) -3,4-Dihydro-3- (4-hydroxyphenyl) -2H-1-benzopyran-7-ol;3- (4-Hydroxy-phenyl) -chroman-7-ol
MDL Number
MFCD09025608
Smiles
C1[C@H] (COC2=C1C=CC (=C2) O) C3=CC=C (C=C3) O
Molecular Formula
C15H14O3
Molecular Weight
242.27 g/mol
Controlled
No

Chemical Information

Equol

Equol is a member of hydroxyisoflavans.

CAS Number531-95-3
PubChem CID91469
IUPAC Name(3S)-3-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-ol
Molecular FormulaC15H14O3
Molecular Weight242.27
XLogP3
Topological Polar Surface Area49.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count18
Formal Charge0
Complexity273
SMILES
C1[C@H](COC2=C1C=CC(=C2)O)C3=CC=C(C=C3)O
InChI
InChI=1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2/t12-/m1/s1
InChIKey
ADFCQWZHKCXPAJ-GFCCVEGCSA-N
Chemical Structure
2D Structure
2D structure of Equol
CAS: 531-95-3
CID: 91469
Formula: C15H14O3
MW: 242.27
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight242.27
XLogP33
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass242.094294304
Monoisotopic Mass242.094294304
Topological Polar Surface Area49.7 Ų
Heavy Atom Count18
Formal Charge0
Complexity273
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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